cyclohex-5-ene-1,2,3,4-tetrol

• ChemBase ID: 126679
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: OC1C=CC(O)C(O)C1O
• Canonical SMILES: OC1C(O)C=CC(C1O)O
• InChI: InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H
• InChIKey: LRUBQXAKGXQBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-5-ene-1,2,3,4-tetrol
• IUPAC Traditional name: conduritol
• Synonyms: Conduritol; (1R,2R,3S,4S)-rel-5-Cyclohexene-1,2,3,4-tetrol; Conduritol D

Database IDs

• CAS Number: 526-87-4; 4782-75-6
• PubChem SID: 162221009
• PubChem CID: 136345
• CHEMBL: 307042
• Chemspider ID: 120119
• Wikipedia Title: Conduritol

CALCULATED PROPERTIES

• Acid pKa: 12.696149
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.9941242
• LogD (pH = 7.4): -1.9941263
• Log P: -1.994124
• Molar Refractivity: 34.1686 cm^3
• Polarizability: 13.411979 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.764
• pKa: 13.325
• pKb: 1.672